6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3-amino-5-nitro-4-[6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxy]benzoate

C59H60F6N2O15 — CID 89224231

IUPAC6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3-amino-5-nitro-4-[6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxy]benzoate
SMILESNc1cc(C(=O)OCCCCCCOC(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCCC(F)(F)F)cc3)cc2)cc([N+](=O)[O-])c1OCCCCCCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C59H60F6N2O15/c60-58(61,62)31-9-37-75-46-25-17-43(18-26-46)56(71)81-48-21-11-41(12-22-48)15-29-52(68)77-33-5-1-3-7-35-79-54-50(66)39-45(40-51(54)67(73)74)55(70)80-36-8-4-2-6-34-78-53(69)30-16-42-13-23-49(24-14-42)82-57(72)44-19-27-47(28-20-44)76-38-10-32-59(63,64)65/h11-30,39-40H,1-10,31-38,66H2/b29-15+,30-16+
InChIKeyVEIZYMHLUFOGEA-CMNXJCJSSA-N
MW1151.12 g/mol
LogP13.23
Rot. Bonds33

About 6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3-amino-5-nitro-4-[6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxy]benzoate

6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3-amino-5-nitro-4-[6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxy]benzoate (PubChem CID 89224231) has the molecular formula C59H60F6N2O15 and a molecular weight of 1151.12 g/mol. Its IUPAC name is 6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3-amino-5-nitro-4-[6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxy]benzoate.

Molecular Properties

Compound Name6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3-amino-5-nitro-4-[6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxy]benzoate
PubChem CID89224231
Molecular FormulaC59H60F6N2O15
Molecular Weight1151.12 g/mol
Exact Mass1150.39
IUPAC Name6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3-amino-5-nitro-4-[6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxy]benzoate
SMILESNc1cc(C(=O)OCCCCCCOC(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCCC(F)(F)F)cc3)cc2)cc([N+](=O)[O-])c1OCCCCCCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C59H60F6N2O15/c60-58(61,62)31-9-37-75-46-25-17-43(18-26-46)56(71)81-48-21-11-41(12-22-48)15-29-52(68)77-33-5-1-3-7-35-79-54-50(66)39-45(40-51(54)67(73)74)55(70)80-36-8-4-2-6-34-78-53(69)30-16-42-13-23-49(24-14-42)82-57(72)44-19-27-47(28-20-44)76-38-10-32-59(63,64)65/h11-30,39-40H,1-10,31-38,66H2/b29-15+,30-16+
InChIKeyVEIZYMHLUFOGEA-CMNXJCJSSA-N
XLogP13.23
TPSA228.35 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds33
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001151.12
LogP ≤ 513.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3-amino-5-nitro-4-[6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxy]benzoate with MolForge

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Related Compounds

7-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyheptyl 3,5-diaminobenzoate
CID 66822365
4-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]butyl 3,5-diaminobenzoate
CID 66822873
8-[3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]octyl 3,5-diaminobenzoate
CID 66823122
6-[(E)-3-[4-[hydroxy-[4-(3,3,3-trifluoropropoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhexyl 3,5-diamino-4-[6-[(E)-3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxy]benzoate
CID 144585492
6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate
CID 76720961
5-[(E)-3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypentyl 3,5-diaminobenzoate
CID 66823249
[4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(5,5,5-trifluoropentoxy)benzoate
CID 91482458
2-[3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate
CID 66823053
6-[3-[4-[2-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]ethyl]phenyl]prop-2-enoyloxy]hexyl 3,5-diamino-4-methylbenzoate
CID 123907767
[4-[3-[[5-nitro-2-[4-nitro-2-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 76720991
6-[3-[4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate
CID 66823018
[4-[3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]phenyl] 4-(6,6,6-trifluorohexoxy)benzoate
CID 91803918

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3-amino-5-nitro-4-[6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxy]benzoate?
The IUPAC name of 6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3-amino-5-nitro-4-[6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxy]benzoate (CID 89224231) is 6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3-amino-5-nitro-4-[6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxy]benzoate.
What is the SMILES notation for 6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3-amino-5-nitro-4-[6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxy]benzoate?
The canonical SMILES for 6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3-amino-5-nitro-4-[6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxy]benzoate is Nc1cc(C(=O)OCCCCCCOC(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCCC(F)(F)F)cc3)cc2)cc([N+](=O)[O-])c1OCCCCCCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1.
What is the InChIKey of 6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3-amino-5-nitro-4-[6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxy]benzoate?
The InChIKey is VEIZYMHLUFOGEA-CMNXJCJSSA-N. The full InChI is InChI=1S/C59H60F6N2O15/c60-58(61,62)31-9-37-75-46-25-17-43(18-26-46)56(71)81-48-21-11-41(12-22-48)15-29-52(68)77-33-5-1-3-7-35-79-54-50(66)39-45(40-51(54)67(73)74)55(70)80-36-8-4-2-6-34-78-53(69)30-16-42-13-23-49(24-14-42)82-57(72)44-19-27-47(28-20-44)76-38-10-32-59(63,64)65/h11-30,39-40H,1-10,31-38,66H2/b29-15+,30-16+.
What are the key properties of 6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3-amino-5-nitro-4-[6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxy]benzoate?
6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3-amino-5-nitro-4-[6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxy]benzoate has a molecular weight of 1151.12 g/mol, XLogP of 13.23, 33 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3-amino-5-nitro-4-[6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxy]benzoate is sourced from PubChem (CID 89224231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).